methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate

C33H40ClN3O3 — CID 145490974

About methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate

methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate (PubChem CID 145490974) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate
• PubChem CID: 145490974
• Molecular Formula: C33H40ClN3O3
• Molecular Weight: 562.15 g/mol
• Exact Mass: 561.28
• IUPAC Name: methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(CN)cc3)C2)c1
• InChI: InChI=1S/C33H40ClN3O3/c1-3-23-8-4-9-26(20-23)31-29(11-5-13-30(31)34)28(12-6-18-36-33(39)40-2)27-10-7-19-37(22-27)32(38)25-16-14-24(21-35)15-17-25/h4-5,8-9,11,13-17,20,27-28H,3,6-7,10,12,18-19,21-22,35H2,1-2H3,(H,36,39)
• InChIKey: DPGBNDUUFRISLC-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 84.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.15
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate?

The IUPAC name of methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate (CID 145490974) is methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate.

What is the SMILES notation for methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate?

The canonical SMILES for methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate is CCc1cccc(-c2c(Cl)cccc2C(CCCNC(=O)OC)C2CCCN(C(=O)c3ccc(CN)cc3)C2)c1.

What is the InChIKey of methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate?

The InChIKey is DPGBNDUUFRISLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-3-23-8-4-9-26(20-23)31-29(11-5-13-30(31)34)28(12-6-18-36-33(39)40-2)27-10-7-19-37(22-27)32(38)25-16-14-24(21-35)15-17-25/h4-5,8-9,11,13-17,20,27-28H,3,6-7,10,12,18-19,21-22,35H2,1-2H3,(H,36,39).

What are the key properties of methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate?

methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate has a molecular weight of 562.15 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]butyl]carbamate is sourced from PubChem (CID 145490974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).